Information card for entry 4002683

Structure parameters

• Common name: (py3tren)AlCoCl
• Formula: C21 H24 Al Cl Co N7
• Calculated formula: C21 H24 Al Cl Co N7
• SMILES: [Al]1234[Co]56(Cl)[n]7c(N2CC[N]1(CCN3c1cccc[n]51)CCN4c1cccc[n]61)cccc7
• Title of publication: Installing Heterobimetallic Cobalt‒Aluminum Single Sites on a Metal Organic Framework Support
• Authors of publication: Thompson, Anthony B.; Pahls, Dale R.; Bernales, Varinia; Gallington, Leighanne C.; Malonzo, Camille D.; Webber, Thomas; Tereniak, Stephen J.; Wang, Timothy C.; Desai, Sai Puneet; Li, Zhanyong; Kim, In Soo; Gagliardi, Laura; Penn, R. Lee; Chapman, Karena W.; Stein, Andreas; Farha, Omar K.; Hupp, Joseph T.; Martinson, Alex B. F.; Lu, Connie C.
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 6753
• a: 14.511 ± 0.002 Å
• b: 9.9585 ± 0.0014 Å
• c: 15.004 ± 0.002 Å
• α: 90°
• β: 101.548 ± 0.002°
• γ: 90°
• Cell volume: 2124.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No